2-{1-benzyl-4-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 594913
• Molecular Formular: C20H25FN2O
• Molecular Mass: 328.4237032
• Monoisotopic Mass: 328.19509165
• SMILES: N1(C(CN(Cc2ccc(F)cc2)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN2O/c21-19-8-6-18(7-9-19)14-22-11-12-23(20(16-22)10-13-24)15-17-4-2-1-3-5-17/h1-9,20,24H,10-16H2
• InChIKey: QYGCDGCMPMNRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-benzyl-4-(4-fluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28590283
• LogD (pH = 7.4): 2.0535161
• Log P: 3.058562
• Molar Refractivity: 96.3077 cm^3
• Polarizability: 37.24668 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -1.43
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6